14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one

C14H8ClN5O — CID 137253655

IUPAC14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one
SMILES[H]/N=N/c1c2cc(Cl)ccc2n2c(=O)c3ccncc3[nH]c12
InChIInChI=1S/C14H8ClN5O/c15-7-1-2-11-9(5-7)12(19-16)13-18-10-6-17-4-3-8(10)14(21)20(11)13/h1-6,16,18H/b19-16+
InChIKeyVSBPUTCEABGNPD-KNTRCKAVSA-N
MW297.71 g/mol
LogP3.64
Rot. Bonds1

About 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one

14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one (PubChem CID 137253655) has the molecular formula C14H8ClN5O and a molecular weight of 297.71 g/mol. Its IUPAC name is 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one.

Molecular Properties

Compound Name14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one
PubChem CID137253655
Molecular FormulaC14H8ClN5O
Molecular Weight297.71 g/mol
Exact Mass297.04
IUPAC Name14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one
SMILES[H]/N=N/c1c2cc(Cl)ccc2n2c(=O)c3ccncc3[nH]c12
InChIInChI=1S/C14H8ClN5O/c15-7-1-2-11-9(5-7)12(19-16)13-18-10-6-17-4-3-8(10)14(21)20(11)13/h1-6,16,18H/b19-16+
InChIKeyVSBPUTCEABGNPD-KNTRCKAVSA-N
XLogP3.64
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one?
The IUPAC name of 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one (CID 137253655) is 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one.
What is the SMILES notation for 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one?
The canonical SMILES for 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one is [H]/N=N/c1c2cc(Cl)ccc2n2c(=O)c3ccncc3[nH]c12.
What is the InChIKey of 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one?
The InChIKey is VSBPUTCEABGNPD-KNTRCKAVSA-N. The full InChI is InChI=1S/C14H8ClN5O/c15-7-1-2-11-9(5-7)12(19-16)13-18-10-6-17-4-3-8(10)14(21)20(11)13/h1-6,16,18H/b19-16+.
What are the key properties of 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one?
14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one has a molecular weight of 297.71 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-17-diazenyl-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one is sourced from PubChem (CID 137253655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).